Published July 19, 2022
| Version v0.5.5
Software
Open
JuliaMolSim/DFTK.jl: v0.5.5
Creators
- Michael F. Herbst1
- Antoine Levitt2
- Gaspard Kemlin
- Niklas Schmitz
- Étienne Polack3
- Chuin Wei Tan
- Jae-Mo Lihm4
- ssirajdine
- Jeremiah DeGreeff
- Anant Thazhemadam5
- Austin Zadoks
- Deeptendu Santra
- Eric Berquist6
- Gabriel Birnbaum7
- cyborg1995
- Harmen Stoppels
- Harry LaBollita8
- Kevin Octavian
- Laurent Vidal
- Louis Ponet
- tzsuzsi
- 1. ACoM, RWTH Aachen University
- 2. Inria Paris
- 3. École des Ponts & Inria
- 4. Seoul National University
- 5. @JuliaComputing
- 6. Q-Chem
- 7. Substack
- 8. Arizona State University
Description
DFTK v0.5.5
Merged pull requests:
- Integrate with DftFunctionals.jl (#633) (@mfherbst)
- Cap tolerance in check on electron count (#682) (@mfherbst)
- Graphene band structure (#683) (@antoine-levitt)
- CompatHelper: bump compat for Interpolations to 0.14, (keep existing compat) (#685) (@github-actions[bot])
- Fixup stylistic aspects raised in #633 (#686) (@mfherbst)
- Fix bug on magnetization in guess_density (#687) (@gkemlin)
- Band energy derivatives using ForwardDiff (#688) (@mfherbst)
- Add code for paper by Cazalis on 2D-confined graphene (#689) (@antoine-levitt)
Files
JuliaMolSim/DFTK.jl-v0.5.5.zip
Files
(622.7 kB)
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Additional details
Related works
- Is supplement to
- https://github.com/JuliaMolSim/DFTK.jl/tree/v0.5.5 (URL)